benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate

C25H25ClN4O4 — CID 67212139

IUPACbenzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate
SMILESCCCCOC(=O)NC(CC(=O)OCc1ccccc1)c1nc(-c2ccc(C#N)cc2)c(Cl)[nH]1
InChIInChI=1S/C25H25ClN4O4/c1-2-3-13-33-25(32)28-20(14-21(31)34-16-18-7-5-4-6-8-18)24-29-22(23(26)30-24)19-11-9-17(15-27)10-12-19/h4-12,20H,2-3,13-14,16H2,1H3,(H,28,32)(H,29,30)
InChIKeyLNVOXQOXBNRSHB-UHFFFAOYSA-N
MW480.95 g/mol
LogP5.30
Rot. Bonds10

About benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate

benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate (PubChem CID 67212139) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate
PubChem CID67212139
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Namebenzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate
SMILESCCCCOC(=O)NC(CC(=O)OCc1ccccc1)c1nc(-c2ccc(C#N)cc2)c(Cl)[nH]1
InChIInChI=1S/C25H25ClN4O4/c1-2-3-13-33-25(32)28-20(14-21(31)34-16-18-7-5-4-6-8-18)24-29-22(23(26)30-24)19-11-9-17(15-27)10-12-19/h4-12,20H,2-3,13-14,16H2,1H3,(H,28,32)(H,29,30)
InChIKeyLNVOXQOXBNRSHB-UHFFFAOYSA-N
XLogP5.30
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
CID 151158685
3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid
CID 70169586
(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132798
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 76693820
dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate
CID 69143266
benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 54211161
benzyl N-[1-(2-phenylimidazo[1,2-a]pyridin-3-yl)hexyl]carbamate
CID 142744379
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
benzyl propanoate;butyl propanoate
CID 19966788
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate?
The IUPAC name of benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate (CID 67212139) is benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate.
What is the SMILES notation for benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate?
The canonical SMILES for benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate is CCCCOC(=O)NC(CC(=O)OCc1ccccc1)c1nc(-c2ccc(C#N)cc2)c(Cl)[nH]1.
What is the InChIKey of benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate?
The InChIKey is LNVOXQOXBNRSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-2-3-13-33-25(32)28-20(14-21(31)34-16-18-7-5-4-6-8-18)24-29-22(23(26)30-24)19-11-9-17(15-27)10-12-19/h4-12,20H,2-3,13-14,16H2,1H3,(H,28,32)(H,29,30).
What are the key properties of benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate?
benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate has a molecular weight of 480.95 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(butoxycarbonylamino)-3-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]propanoate is sourced from PubChem (CID 67212139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).